Analysis of qualitative theories for electrocyclic transformations based on the results of ab initio self-consistent-field and configuration-interaction calculations

Robert J. Buenker; Sigrid D. Peyerimhoff; Kang Hsu

doi:10.1021/ja00749a004

Analysis of qualitative theories for electrocyclic transformations based on the results of ab initio self-consistent-field and configuration-interaction calculations

Journal of the American Chemical Society ◽

10.1021/ja00749a004 ◽

1971 ◽

Vol 93 (20) ◽

pp. 5005-5013 ◽

Cited By ~ 17

Author(s):

Robert J. Buenker ◽

Sigrid D. Peyerimhoff ◽

Kang Hsu

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Configuration Interaction Calculations

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Ground and low‐lying states of FeH+ as derived from ab initio self‐consistent field and configuration interaction calculations

The Journal of Chemical Physics ◽

10.1063/1.456309 ◽

1989 ◽

Vol 90 (11) ◽

pp. 6436-6442 ◽

Cited By ~ 14

Author(s):

M. Sodupe ◽

J. M. Lluch ◽

A. Oliva ◽

F. Illas ◽

J. Rubio

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Configuration Interaction Calculations

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Ab initio self-consistent field and configuration interaction study of beryllium borohydride

Journal of the American Chemical Society ◽

10.1021/ja00803a011 ◽

1973 ◽

Vol 95 (22) ◽

pp. 7244-7250 ◽

Cited By ~ 17

Author(s):

Dennis S. Marynick ◽

William N. Lipscomb

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Interaction Study ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states

The Journal of Chemical Physics ◽

10.1063/1.1420748 ◽

2002 ◽

Vol 116 (1) ◽

pp. 42 ◽

Cited By ~ 112

Author(s):

Thorsten Klüner ◽

Niranjan Govind ◽

Yan Alexander Wang ◽

Emily A. Carter

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Density Functional ◽

Complete Active Space ◽

Active Space ◽

Embedding Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Configuration Interaction Calculations

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ChemInform Abstract: AB INITIO SELF-CONSISTENT FIELD AND CONFIGURATION INTERACTION STUDY OF BERYLLIUM BOROHYDRIDE

Chemischer Informationsdienst ◽

10.1002/chin.197402001 ◽

1974 ◽

Vol 5 (2) ◽

pp. no-no

Author(s):

DENNIS S. MARYNICK ◽

WILLIAM N. LIPSCOMB

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Interaction Study ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Complex self-consistent field and multireference single- and double-excitation configuration interaction calculations for the Πg2 resonance state of N2−

The Journal of Chemical Physics ◽

10.1063/1.2403856 ◽

2006 ◽

Vol 125 (23) ◽

pp. 234304 ◽

Cited By ~ 34

Author(s):

Michael Honigmann ◽

Robert J. Buenker ◽

Heinz-Peter Liebermann

Keyword(s):

Configuration Interaction ◽

Resonance State ◽

Double Excitation ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Configuration Interaction Calculations

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Ab initio self‐consistent field and configuration interaction study of Cu5O and Ag5O as models for oxygen chemisorption on Cu(100) and Ag(100)

The Journal of Chemical Physics ◽

10.1063/1.457548 ◽

1989 ◽

Vol 91 (9) ◽

pp. 5466-5475 ◽

Cited By ~ 29

Author(s):

F. Illas ◽

M. Bachs ◽

J. Rubio ◽

J. M. Ricart

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Interaction Study ◽

Oxygen Chemisorption ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Clt2p–photoelectron spectrum of HCl studied by fully relativistic, self-consistent-field, and configuration-interaction calculations

Physical Review A ◽

10.1103/physreva.55.2743 ◽

1997 ◽

Vol 55 (4) ◽

pp. 2743-2747 ◽

Cited By ~ 17

Author(s):

K. Ellingsen ◽

T. Saue ◽

H. Aksela ◽

O. Gropen

Keyword(s):

Configuration Interaction ◽

Photoelectron Spectrum ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Configuration Interaction Calculations

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Second-order multiconfigurational Dirac–Fock self-consistent field and multireference configuration interaction calculations on beryllium and beryllium-like Ne6+

Chemical Physics Letters ◽

10.1016/s0009-2614(97)01050-6 ◽

1997 ◽

Vol 280 (3-4) ◽

pp. 167-176 ◽

Cited By ~ 13

Author(s):

Marius J. Vilkas ◽

Konrad Koc ◽

Yasuyuki Ishikawa

Keyword(s):

Configuration Interaction ◽

Second Order ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Configuration Interaction Calculations

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The ab initio model potential method and the optimized orbitals for the multiconfiguration self-consistent field-configuration interaction approach

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1996)60:1<83::aid-qua9>3.0.co;2-1 ◽

1996 ◽

Vol 60 (1) ◽

pp. 83-90 ◽

Cited By ~ 1

Author(s):

S. Huzinaga

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Potential Method ◽

Model Potential ◽

Field Configuration ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Interaction Approach

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Acetylcholine, gauche or trans? Standard ab initio self-consistent field investigation

Journal of the American Chemical Society ◽

10.1021/ja00793a044 ◽

1973 ◽

Vol 95 (12) ◽

pp. 4059-4060 ◽

Cited By ~ 28

Author(s):

G. N. J. Port ◽

A. Pullman

Keyword(s):

Ab Initio ◽

Field Investigation ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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